(6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C36H36ClN3OS — CID 126082639

About (6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126082639) has the molecular formula C36H36ClN3OS and a molecular weight of 594.22 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126082639
• Molecular Formula: C36H36ClN3OS
• Molecular Weight: 594.22 g/mol
• Exact Mass: 593.23
• IUPAC Name: (6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1c(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C36H36ClN3OS/c1-23-29(27-15-9-11-17-31(27)40(23)22-24-12-8-10-16-30(24)37)21-38-35-33(34(41)39-26-13-6-5-7-14-26)28-19-18-25(36(2,3)4)20-32(28)42-35/h5-17,21,25H,18-20,22H2,1-4H3,(H,39,41)/t25-/m0/s1
• InChIKey: AFILCPKNUGRAII-VWLOTQADSA-N
• XLogP: 9.87
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.22
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126082639) is (6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1c(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc2n1Cc1ccccc1Cl.

What is the InChIKey of (6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is AFILCPKNUGRAII-VWLOTQADSA-N. The full InChI is InChI=1S/C36H36ClN3OS/c1-23-29(27-15-9-11-17-31(27)40(23)22-24-12-8-10-16-30(24)37)21-38-35-33(34(41)39-26-13-6-5-7-14-26)28-19-18-25(36(2,3)4)20-32(28)42-35/h5-17,21,25H,18-20,22H2,1-4H3,(H,39,41)/t25-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 594.22 g/mol, XLogP of 9.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126082639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).